HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 5.779 | 8.984 | 14.030 | 90.00 | 101.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.701 | 8.539 | 13.879 | 90.00 | 100.59 | 90.00 | -475.100 eV | 1.33% | Download CIF |
| MACE-OFF | P21 (4) | 5.761 | 8.840 | 14.046 | 90.00 | 101.15 | 90.00 | -62790.841 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21 (4) | 5.783 | 8.987 | 14.049 | 90.00 | 101.59 | 90.00 | -474.274 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.682 | 8.385 | 13.975 | 90.00 | 101.12 | 90.00 | -475.093 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.757 | 8.757 | 14.146 | 90.00 | 101.46 | 90.00 | -62790.829 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21 (4) | 5.905 | 8.756 | 14.155 | 90.00 | 101.26 | 90.00 | -474.263 eV | 0.97% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.